2-[6-[9-[6-(2-hydroxyethoxy)naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyethyl methanesulfonate

C38H32O6S — CID 144725709

About 2-[6-[9-[6-(2-hydroxyethoxy)naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyethyl methanesulfonate

2-[6-[9-[6-(2-hydroxyethoxy)naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyethyl methanesulfonate (PubChem CID 144725709) has the molecular formula C38H32O6S and a molecular weight of 616.73 g/mol. Its IUPAC name is 2-[6-[9-[6-(2-hydroxyethoxy)naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[6-[9-[6-(2-hydroxyethoxy)naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyethyl methanesulfonate
• PubChem CID: 144725709
• Molecular Formula: C38H32O6S
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.19
• IUPAC Name: 2-[6-[9-[6-(2-hydroxyethoxy)naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyethyl methanesulfonate
• SMILES: CS(=O)(=O)OCCOc1ccc2cc(C3(c4ccc5cc(OCCO)ccc5c4)c4ccccc4-c4ccccc43)ccc2c1
• InChI: InChI=1S/C38H32O6S/c1-45(40,41)44-21-20-43-33-17-13-27-23-31(15-11-29(27)25-33)38(36-8-4-2-6-34(36)35-7-3-5-9-37(35)38)30-14-10-28-24-32(42-19-18-39)16-12-26(28)22-30/h2-17,22-25,39H,18-21H2,1H3
• InChIKey: OLCRUIBJWHELMN-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[9-[6-(2-hydroxyethoxy)naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyethyl methanesulfonate?

The IUPAC name of 2-[6-[9-[6-(2-hydroxyethoxy)naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyethyl methanesulfonate (CID 144725709) is 2-[6-[9-[6-(2-hydroxyethoxy)naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyethyl methanesulfonate.

What is the SMILES notation for 2-[6-[9-[6-(2-hydroxyethoxy)naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyethyl methanesulfonate?

The canonical SMILES for 2-[6-[9-[6-(2-hydroxyethoxy)naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyethyl methanesulfonate is CS(=O)(=O)OCCOc1ccc2cc(C3(c4ccc5cc(OCCO)ccc5c4)c4ccccc4-c4ccccc43)ccc2c1.

What is the InChIKey of 2-[6-[9-[6-(2-hydroxyethoxy)naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyethyl methanesulfonate?

The InChIKey is OLCRUIBJWHELMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32O6S/c1-45(40,41)44-21-20-43-33-17-13-27-23-31(15-11-29(27)25-33)38(36-8-4-2-6-34(36)35-7-3-5-9-37(35)38)30-14-10-28-24-32(42-19-18-39)16-12-26(28)22-30/h2-17,22-25,39H,18-21H2,1H3.

What are the key properties of 2-[6-[9-[6-(2-hydroxyethoxy)naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyethyl methanesulfonate?

2-[6-[9-[6-(2-hydroxyethoxy)naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyethyl methanesulfonate has a molecular weight of 616.73 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[9-[6-(2-hydroxyethoxy)naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyethyl methanesulfonate is sourced from PubChem (CID 144725709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).